REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1evr_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 I N 0.157 120.673 120.570 -0.090 0.000 2.286 2 I HA -0.120 4.041 4.170 -0.014 0.000 0.248 2 I C 2.443 178.460 176.117 -0.168 0.000 1.115 2 I CA 1.435 62.539 61.300 -0.327 0.000 1.392 2 I CB -0.046 37.491 38.000 -0.771 0.000 1.065 2 I HN 0.269 nan 8.210 nan 0.000 0.418 3 V N 1.183 121.031 119.914 -0.110 0.000 2.261 3 V HA -0.287 3.825 4.120 -0.014 0.000 0.246 3 V C 2.315 178.389 176.094 -0.034 0.000 1.047 3 V CA 2.254 64.513 62.300 -0.068 0.000 1.015 3 V CB -0.861 30.933 31.823 -0.049 0.000 0.642 3 V HN 0.436 nan 8.190 nan 0.000 0.446 4 E N -0.026 120.165 120.200 -0.015 0.000 2.118 4 E HA -0.265 4.077 4.350 -0.014 0.000 0.195 4 E C 2.219 178.826 176.600 0.012 0.000 0.992 4 E CA 1.494 57.895 56.400 0.002 0.000 0.804 4 E CB -0.250 29.457 29.700 0.012 0.000 0.741 4 E HN 0.663 nan 8.360 nan 0.000 0.458 5 Q N -0.495 119.319 119.800 0.023 0.000 2.096 5 Q HA -0.080 4.251 4.340 -0.014 0.000 0.197 5 Q C 1.207 177.226 176.000 0.030 0.000 0.964 5 Q CA 1.425 57.255 55.803 0.045 0.000 0.838 5 Q CB 0.108 28.909 28.738 0.104 0.000 0.906 5 Q HN 0.374 nan 8.270 nan 0.000 0.444 6 c N -0.702 117.899 118.600 0.001 0.000 2.906 6 c HA 0.280 4.841 4.570 -0.014 0.000 0.274 6 c C 1.748 175.830 174.090 -0.013 0.000 1.257 6 c CA -0.628 55.698 56.329 -0.005 0.000 1.695 6 c CB -0.547 41.947 42.510 -0.027 0.000 1.958 6 c HN 0.588 nan 8.230 nan 0.000 0.619 7 C N 1.181 120.471 119.300 -0.016 0.000 3.038 7 C HA 0.081 4.533 4.460 -0.014 0.000 0.279 7 C C 2.482 177.468 174.990 -0.006 0.000 1.276 7 C CA 0.814 59.823 59.018 -0.015 0.000 1.697 7 C CB -1.464 26.263 27.740 -0.022 0.000 2.032 7 C HN 0.798 nan 8.230 nan 0.000 0.636 8 T N -1.807 112.747 114.554 -0.000 0.000 3.023 8 T HA 0.147 4.488 4.350 -0.014 0.000 0.249 8 T C 0.571 175.275 174.700 0.007 0.000 1.050 8 T CA 0.543 62.646 62.100 0.004 0.000 1.088 8 T CB 0.019 68.891 68.868 0.006 0.000 0.946 8 T HN 0.452 nan 8.240 nan 0.000 0.480 9 S N 0.329 116.035 115.700 0.011 0.000 2.564 9 S HA 0.679 5.141 4.470 -0.014 0.000 0.274 9 S C -0.824 173.787 174.600 0.017 0.000 1.124 9 S CA -1.167 57.041 58.200 0.015 0.000 0.869 9 S CB 1.129 64.340 63.200 0.019 0.000 1.105 9 S HN 0.296 nan 8.310 nan 0.000 0.472 10 I N 1.423 122.004 120.570 0.018 0.000 2.533 10 I HA 0.148 4.309 4.170 -0.014 0.000 0.284 10 I C -0.075 176.062 176.117 0.034 0.000 1.109 10 I CA -0.212 61.101 61.300 0.021 0.000 1.412 10 I CB -0.033 37.979 38.000 0.020 0.000 1.396 10 I HN 0.591 nan 8.210 nan 0.000 0.543 11 c N 5.495 124.118 118.600 0.037 0.000 2.388 11 c HA 0.394 4.955 4.570 -0.014 0.000 0.362 11 c C 0.983 175.110 174.090 0.061 0.000 1.266 11 c CA -0.610 55.755 56.329 0.060 0.000 2.028 11 c CB 0.640 43.195 42.510 0.074 0.000 2.440 11 c HN 0.897 nan 8.230 nan 0.000 0.547 12 S N 3.004 118.755 115.700 0.085 0.000 2.634 12 S HA 0.353 4.814 4.470 -0.014 0.000 0.261 12 S C 0.941 175.578 174.600 0.063 0.000 1.271 12 S CA -0.528 57.729 58.200 0.095 0.000 0.985 12 S CB 0.300 63.608 63.200 0.179 0.000 0.968 12 S HN 0.634 nan 8.310 nan 0.000 0.568 13 L N -0.307 120.907 121.223 -0.016 0.000 2.201 13 L HA -0.077 4.255 4.340 -0.014 0.000 0.212 13 L C 2.208 178.983 176.870 -0.158 0.000 1.105 13 L CA 1.268 56.032 54.840 -0.127 0.000 0.775 13 L CB -0.740 41.174 42.059 -0.242 0.000 0.913 13 L HN 0.715 nan 8.230 nan 0.000 0.440 14 Y N 0.375 120.691 120.300 0.025 0.000 2.200 14 Y HA -0.245 4.297 4.550 -0.014 0.000 0.290 14 Y C 2.802 178.716 175.900 0.024 0.000 1.137 14 Y CA 1.233 59.345 58.100 0.019 0.000 1.163 14 Y CB -0.479 37.988 38.460 0.011 0.000 0.988 14 Y HN 0.188 nan 8.280 nan 0.000 0.518 15 Q N -0.187 119.724 119.800 0.185 0.000 2.119 15 Q HA -0.139 4.192 4.340 -0.014 0.000 0.201 15 Q C 2.187 178.280 176.000 0.155 0.000 0.972 15 Q CA 1.313 57.198 55.803 0.136 0.000 0.847 15 Q CB -0.273 28.545 28.738 0.134 0.000 0.903 15 Q HN 0.506 nan 8.270 nan 0.000 0.433 16 L N 0.534 121.851 121.223 0.156 0.000 2.201 16 L HA -0.153 4.178 4.340 -0.014 0.000 0.212 16 L C 2.313 179.294 176.870 0.185 0.000 1.105 16 L CA 0.866 55.838 54.840 0.220 0.000 0.775 16 L CB -0.299 41.822 42.059 0.104 0.000 0.913 16 L HN 0.307 nan 8.230 nan 0.000 0.440 17 E N 0.474 120.719 120.200 0.076 0.000 2.265 17 E HA -0.237 4.105 4.350 -0.014 0.000 0.196 17 E C 1.669 178.275 176.600 0.010 0.000 0.996 17 E CA 0.788 57.210 56.400 0.036 0.000 0.832 17 E CB 0.140 29.846 29.700 0.010 0.000 0.756 17 E HN 0.411 nan 8.360 nan 0.000 0.491 18 N N -0.417 118.256 118.700 -0.046 0.000 2.272 18 N HA -0.172 4.560 4.740 -0.014 0.000 0.185 18 N C 0.604 175.920 175.510 -0.324 0.000 1.014 18 N CA 1.056 53.970 53.050 -0.227 0.000 0.870 18 N CB -0.140 38.105 38.487 -0.403 0.000 0.975 18 N HN 0.320 nan 8.380 nan 0.000 0.433 19 Y N -0.634 119.670 120.300 0.007 0.000 2.466 19 Y HA 0.245 4.795 4.550 -0.001 0.000 0.272 19 Y C 0.987 176.887 175.900 0.000 0.000 1.169 19 Y CA -0.694 57.408 58.100 0.003 0.000 1.285 19 Y CB -0.234 38.227 38.460 0.002 0.000 1.078 19 Y HN -0.065 nan 8.280 nan 0.000 0.523 20 C N 0.772 120.130 119.300 0.097 0.000 2.639 20 C HA 0.080 4.531 4.460 -0.014 0.000 0.360 20 C C 1.077 176.090 174.990 0.038 0.000 1.351 20 C CA -0.730 58.324 59.018 0.060 0.000 2.408 20 C CB -0.220 27.540 27.740 0.034 0.000 2.517 20 C HN 0.450 nan 8.230 nan 0.000 0.696 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667